NPASS drugs

Drug Information

Drug ID:	NPD6613
Drug Name:
Molecular Formula:	C26H31N7O6S2
Canonical SMILES:	OC(=O)C[C@@H]1N=C(O)CN=C(O)[C@H](CCCNC(=N)N)N(C)C(=O)c2c(SSc3c(N=C1O)cccc3)cccc2
Standard InCHI:	InChI=1S/C26H31N7O6S2/c1-33-18(9-6-12-29-26(27)28)24(38)30-14-21(34)31-17(13-22(35)36)23(37)32-16-8-3-5-11-20(16)41-40-19-10-4-2-7-15(19)25(33)39/h2-5,7-8,10-11,17-18H,6,9,12-14H2,1H3,(H,30,38)(H,31,34)(H,32,37)(H,35,36)(H4,27,28,29)/t17-,18-/m0/s1
Standard InCHIKey:	YITSCMGHJOGUNC-ROUUACIJSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6613

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	179
0.1-0.2	1637
0.2-0.3	9802
0.3-0.4	13036
0.4-0.5	4392
0.5-0.6	1637
0.6-0.7	195
0.7-0.8	12
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7429	NPC189116
Intermediate Similarity	0.7257	NPC154478
Intermediate Similarity	0.7253	NPC14849
Intermediate Similarity	0.7241	NPC84317
Intermediate Similarity	0.7238	NPC248862
Intermediate Similarity	0.7143	NPC328611
Intermediate Similarity	0.7135	NPC113056
Intermediate Similarity	0.7135	NPC138293
Intermediate Similarity	0.712	NPC131450
Intermediate Similarity	0.712	NPC147298
Intermediate Similarity	0.712	NPC182057
Intermediate Similarity	0.7006	NPC122553
Remote Similarity	0.6914	NPC322433
Remote Similarity	0.69	NPC225400
Remote Similarity	0.6866	NPC470786
Remote Similarity	0.6866	NPC472538
Remote Similarity	0.6866	NPC471155
Remote Similarity	0.6848	NPC355
Remote Similarity	0.6832	NPC270241
Remote Similarity	0.6805	NPC132636
Remote Similarity	0.6784	NPC316202
Remote Similarity	0.6782	NPC324445
Remote Similarity	0.6768	NPC106118
Remote Similarity	0.6722	NPC24617
Remote Similarity	0.6685	NPC114806
Remote Similarity	0.6649	NPC66490
Remote Similarity	0.6648	NPC469903
Remote Similarity	0.6629	NPC311658
Remote Similarity	0.6615	NPC471195
Remote Similarity	0.6615	NPC471196
Remote Similarity	0.6609	NPC314287
Remote Similarity	0.6607	NPC207428
Remote Similarity	0.6606	NPC477937
Remote Similarity	0.6592	NPC117032
Remote Similarity	0.659	NPC2823
Remote Similarity	0.6588	NPC300299
Remote Similarity	0.6585	NPC285192
Remote Similarity	0.6573	NPC300443
Remote Similarity	0.6571	NPC314114
Remote Similarity	0.6571	NPC471197
Remote Similarity	0.6552	NPC295548
Remote Similarity	0.6541	NPC471130
Remote Similarity	0.654	NPC248601
Remote Similarity	0.654	NPC471198
Remote Similarity	0.6512	NPC287358
Remote Similarity	0.6503	NPC469902
Remote Similarity	0.6494	NPC43477
Remote Similarity	0.6491	NPC314835
Remote Similarity	0.6484	NPC324850
Remote Similarity	0.6467	NPC68650
Remote Similarity	0.6444	NPC314223
Remote Similarity	0.644	NPC473001
Remote Similarity	0.6432	NPC88970
Remote Similarity	0.6418	NPC471199
Remote Similarity	0.6413	NPC469901
Remote Similarity	0.6409	NPC473002
Remote Similarity	0.6406	NPC475094
Remote Similarity	0.6404	NPC478039
Remote Similarity	0.6379	NPC83214
Remote Similarity	0.6373	NPC153554
Remote Similarity	0.6369	NPC72473
Remote Similarity	0.6369	NPC307437
Remote Similarity	0.6369	NPC254798
Remote Similarity	0.6369	NPC58827
Remote Similarity	0.6368	NPC470787
Remote Similarity	0.6368	NPC472540
Remote Similarity	0.6368	NPC177996
Remote Similarity	0.6368	NPC147983
Remote Similarity	0.6368	NPC472539
Remote Similarity	0.6359	NPC473376
Remote Similarity	0.6349	NPC198254
Remote Similarity	0.6349	NPC274198
Remote Similarity	0.6345	NPC473815
Remote Similarity	0.6337	NPC253476
Remote Similarity	0.6337	NPC472541
Remote Similarity	0.6337	NPC472542
Remote Similarity	0.6337	NPC316104
Remote Similarity	0.6337	NPC162417
Remote Similarity	0.6331	NPC111428
Remote Similarity	0.6327	NPC307396
Remote Similarity	0.6327	NPC235194
Remote Similarity	0.6313	NPC259678
Remote Similarity	0.6303	NPC153980
Remote Similarity	0.6303	NPC71684
Remote Similarity	0.6303	NPC6865
Remote Similarity	0.6296	NPC469904
Remote Similarity	0.6294	NPC314431
Remote Similarity	0.6283	NPC177261
Remote Similarity	0.6278	NPC13470
Remote Similarity	0.6277	NPC15068
Remote Similarity	0.6274	NPC471741
Remote Similarity	0.627	NPC62104
Remote Similarity	0.627	NPC1390
Remote Similarity	0.6263	NPC276506
Remote Similarity	0.6262	NPC244425
Remote Similarity	0.6262	NPC15384
Remote Similarity	0.6256	NPC72956
Remote Similarity	0.625	NPC471191
Remote Similarity	0.625	NPC242933
Remote Similarity	0.625	NPC276430
Remote Similarity	0.6243	NPC63040
Remote Similarity	0.6237	NPC473003
Remote Similarity	0.6223	NPC217804
Remote Similarity	0.6223	NPC5719
Remote Similarity	0.6223	NPC210377
Remote Similarity	0.6223	NPC22883
Remote Similarity	0.6218	NPC196243
Remote Similarity	0.6218	NPC475607
Remote Similarity	0.62	NPC61332
Remote Similarity	0.62	NPC240130
Remote Similarity	0.6196	NPC295021
Remote Similarity	0.6196	NPC239357
Remote Similarity	0.6188	NPC329011
Remote Similarity	0.6186	NPC474081
Remote Similarity	0.618	NPC472241
Remote Similarity	0.6173	NPC33742
Remote Similarity	0.6171	NPC43755
Remote Similarity	0.6167	NPC472242
Remote Similarity	0.6166	NPC475594
Remote Similarity	0.6159	NPC470545
Remote Similarity	0.6158	NPC182131
Remote Similarity	0.6158	NPC207554
Remote Similarity	0.6154	NPC474926
Remote Similarity	0.6154	NPC321617
Remote Similarity	0.615	NPC471194
Remote Similarity	0.615	NPC471193
Remote Similarity	0.615	NPC469243
Remote Similarity	0.6145	NPC322878
Remote Similarity	0.6145	NPC209509
Remote Similarity	0.6145	NPC200964
Remote Similarity	0.614	NPC471192
Remote Similarity	0.6135	NPC197470
Remote Similarity	0.6134	NPC469900
Remote Similarity	0.6133	NPC105717
Remote Similarity	0.6127	NPC32858
Remote Similarity	0.6127	NPC194857
Remote Similarity	0.6125	NPC319579
Remote Similarity	0.6124	NPC468984
Remote Similarity	0.6122	NPC475685
Remote Similarity	0.6121	NPC470546
Remote Similarity	0.6121	NPC54744
Remote Similarity	0.6117	NPC472102
Remote Similarity	0.6117	NPC309531
Remote Similarity	0.6114	NPC475532
Remote Similarity	0.6111	NPC314186
Remote Similarity	0.6105	NPC472245
Remote Similarity	0.6105	NPC200589
Remote Similarity	0.6105	NPC477432
Remote Similarity	0.6102	NPC319645
Remote Similarity	0.6098	NPC470544
Remote Similarity	0.6091	NPC64216
Remote Similarity	0.6089	NPC92803
Remote Similarity	0.6082	NPC165285
Remote Similarity	0.6078	NPC477638
Remote Similarity	0.6078	NPC477632
Remote Similarity	0.6071	NPC475761
Remote Similarity	0.6071	NPC474041
Remote Similarity	0.6069	NPC255447
Remote Similarity	0.6069	NPC314098
Remote Similarity	0.6067	NPC472243
Remote Similarity	0.6066	NPC237649
Remote Similarity	0.6066	NPC300596
Remote Similarity	0.6064	NPC475544
Remote Similarity	0.6059	NPC205946
Remote Similarity	0.6056	NPC478040
Remote Similarity	0.6053	NPC223207
Remote Similarity	0.6049	NPC474584
Remote Similarity	0.6047	NPC150863
Remote Similarity	0.6045	NPC476133
Remote Similarity	0.6045	NPC98424
Remote Similarity	0.6045	NPC178662
Remote Similarity	0.6045	NPC470884
Remote Similarity	0.6045	NPC478141
Remote Similarity	0.6045	NPC92784
Remote Similarity	0.6042	NPC473000
Remote Similarity	0.6042	NPC280022
Remote Similarity	0.6041	NPC475564
Remote Similarity	0.6041	NPC91179
Remote Similarity	0.6041	NPC475409
Remote Similarity	0.6041	NPC170302
Remote Similarity	0.6034	NPC471164
Remote Similarity	0.6033	NPC473329
Remote Similarity	0.6032	NPC27904
Remote Similarity	0.6031	NPC285622
Remote Similarity	0.6023	NPC173295
Remote Similarity	0.6022	NPC136002
Remote Similarity	0.6021	NPC471771
Remote Similarity	0.6021	NPC304074
Remote Similarity	0.6021	NPC290755
Remote Similarity	0.602	NPC94862
Remote Similarity	0.6012	NPC194562
Remote Similarity	0.6012	NPC35850
Remote Similarity	0.6012	NPC276949
Remote Similarity	0.6011	NPC153694
Remote Similarity	0.6011	NPC211525
Remote Similarity	0.6011	NPC181527
Remote Similarity	0.6011	NPC469898
Remote Similarity	0.6	NPC470548
Remote Similarity	0.6	NPC289776
Remote Similarity	0.6	NPC14672

Drug Structure

NPD6613 OpenBabel08211710072D 49 51 0 0 1 0 0 0 0 0999 V2000 -5.0634 1.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4048 3.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 -1.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 2.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 -0.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9367 0.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9826 2.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 -2.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7833 -0.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9911 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 -0.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8692 1.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 -5.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3244 -3.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 1.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3612 -1.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 -4.0497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8509 -0.4495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5689 1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3612 -0.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5264 -3.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 -5.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6737 -3.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0346 -1.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5264 1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9551 2.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7341 1.9836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1085 3.5987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0226 2.2493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8509 -2.4154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 -4.1420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3244 0.4007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9722 -4.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -5.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7177 -6.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0711 -4.4020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0346 -1.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9722 1.8985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6737 0.7390 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.6666 2.3449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0409 3.9600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3294 4.2256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2435 2.8762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9703 -4.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 -7.4092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9214 -4.2791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5346 -2.2985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 10 19 2 0 0 0 0 11 20 2 0 0 0 0 12 29 1 0 0 0 0 13 22 1 0 0 0 0 14 21 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 16 20 1 0 0 0 0 16 32 1 0 0 0 0 17 13 1 6 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 18 9 1 6 0 0 0 18 24 1 0 0 0 0 18 33 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 31 2 3 0 0 0 21 34 1 0 0 0 0 22 35 2 0 0 0 0 22 36 1 0 0 0 0 23 32 2 3 0 0 0 23 37 1 0 0 0 0 24 30 2 3 0 0 0 24 38 1 0 0 0 0 25 33 1 0 0 0 0 25 39 2 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 34 46 1 0 0 0 0 36 47 1 0 0 0 0 37 48 1 0 0 0 0 38 49 1 0 0 0 0 40 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004113
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	164393
ChEBI
CAS Number

Drug Properties

Molecular Weight	601.18
ALogP	-1.351
MLogP	2.67
XLogP	2.61
HDA	13
HBD	7
Rotatable Bonds	13
TPSA	267.88
RO5 Violation	2